UCSF

ZINC58569363

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 38 Yes

Popular Name: 6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methyl-4-piperidyl)-7-[3-(1-piperidyl)propoxy]quinazol 6-methoxy-2-(4-methyl-1,4-diazep…

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.89 18.14 -232.74 5 9 4 74 529.774 9 ↓
Hi High (pH 8-9.5) 3.89 16.14 -140.57 4 9 3 73 528.766 9 ↓
Hi High (pH 8-9.5) 3.89 17.87 -142.16 4 9 3 73 528.766 9 ↓
Hi High (pH 8-9.5) 3.89 15.86 -84.8 3 9 2 72 527.758 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EHMT2-1-E Histone-lysine N-methyltransferase, H3 Lysine-9 Specific 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 910 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EHMT2_HUMAN Q96KQ7 Histone-lysine N-methyltransferase, H3 Lysine-9 Specific 3, Human 25 0.28 Binding ≤ 1μM
EHMT2_HUMAN Q96KQ7 Histone-lysine N-methyltransferase, H3 Lysine-9 Specific 3, Human 25 0.28 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
RNA Polymerase I Transcription Initiation
Senescence-Associated Secretory Phenotype (SASP)

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.